3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid

• ChemBase ID: 117362
• Molecular Formular: C14H11FN2O2S
• Molecular Mass: 290.3127432
• Monoisotopic Mass: 290.05252682
• SMILES: c12n(cc(n1)c1ccc(cc1)F)c(cs2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C14H11FN2O2S/c15-10-3-1-9(2-4-10)12-7-17-11(5-6-13(18)19)8-20-14(17)16-12/h1-4,7-8H,5-6H2,(H,18,19)
• InChIKey: DGANNLAQVATYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid
• Synonyms: 3-[6-(4-Fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoic acid

Database IDs

• MDL Number: MFCD11007775
• PubChem SID: 162102638
• PubChem CID: 27549568

CALCULATED PROPERTIES

• Acid pKa: 4.5587735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6280417
• LogD (pH = 7.4): -0.1538104
• Log P: 2.4299102
• Molar Refractivity: 84.4331 cm^3
• Polarizability: 28.644741 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.515

Product Information

• Purity: 95+%